Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003825

Phytochemical name: Acenaphthene

Synonymous chemical names:
acenaphthene

External chemical identifiers:
CID:CID_6734, ChEMBL:CHEMBL1797271, ChEBI:CHEBI:22154, ZINC:ZINC000001235986, FDASRS:V8UT1GAC5Y, SureChEMBL:SCHEMBL9017, MolPort-002-070-540

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Chemical structure information

SMILES:
c1cc2cccc3c2c(c1)CC3

InChI:
InChI=1S/C12H10/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-6H,7-8H2

InChIKey:
CWRYPZZKDGJXCA-UHFFFAOYSA-N

DeepSMILES:
cccccccc6cc%10)CC5

Link to spectral information:
MSBNK-Athens_Univ-AU590003, MSBNK-Athens_Univ-AU590017, MSBNK-Athens_Univ-AU590018, MSBNK-Athens_Univ-AU590019, MSBNK-Athens_Univ-AU590020, MSBNK-Fac_Eng_Univ_Tokyo-JP001589

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(cccc3c1)CC2

Scaffold Graph/Node level:
C1CC2CCCC3CCC(C1)C23

Scaffold Graph level:
C1CC2CCCC3CCC(C1)C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenanthrenoids

NP Classifier Class: Phenanthrenes

NP-Likeness score: -0.053

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Chemical structure download